Iron in the structure of Crystal Structure of A Zinc Mediated Dimer For the Phenanthroline- Modified Cytochrome CB562 Variant, Mbp-PHEN2 (pdb 3nmk)

The binding sites of Iron atom in the structure of Crystal Structure of A Zinc Mediated Dimer For the Phenanthroline- Modified Cytochrome CB562 Variant, Mbp-PHEN2 (pdb code 3nmk). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 3nmk structure was solved by R.J.RADFORD, F.A.TEZCAN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below:

Resolution (A)

86.1-2.8

Space group

P65

a (A)

99.467

b (A)

99.467

c (A)

109.544

alpha (°)

90.00

beta (°)

90.00

gamma (°)

120.00

Rfactor (%)

18.8

Rfree (%)

23.3

Iron Binding Sites:

Iron binding site 1 out of 4 in 3nmk

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Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 3nmk. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphereResidues shown as a stick model or VDW spheres: A: Met7, A: His102, A: Hem150,

conact list:

Atom

Atom

Distance (A)

Fe

CB A:Met7

4.22

Fe

CE A:Met7

3.30

Fe

CG A:Met7

3.47

Fe

SD A:Met7

2.28

Fe

NE2 A:His102

1.94

Fe

ND1 A:His102

3.96

Fe

CD2 A:His102

3.04

Fe

CE1 A:His102

2.81

Fe

CG A:His102

4.10

Fe

C2D A:Hem150

4.38

Fe

NC A:Hem150

1.99

Fe

CHB A:Hem150

3.43

Fe

CHC A:Hem150

3.40

Fe

C3D A:Hem150

4.39

Fe

NA A:Hem150

2.08

Fe

CHA A:Hem150

3.49

Fe

C2A A:Hem150

4.33

Fe

C1D A:Hem150

3.11

Fe

C4A A:Hem150

3.09

Fe

C4B A:Hem150

3.04

Fe

C3A A:Hem150

4.32

Fe

C4C A:Hem150

3.02

Fe

C2B A:Hem150

4.26

Fe

C1C A:Hem150

3.01

Fe

C2C A:Hem150

4.23

Fe

ND A:Hem150

2.13

Fe

CHD A:Hem150

3.42

Fe

C1B A:Hem150

3.05

Fe

NB A:Hem150

2.03

Fe

FE A:Hem150

0.00

Fe

C3C A:Hem150

4.23

Fe

C3B A:Hem150

4.26

Fe

C4D A:Hem150

3.15

Fe

C1A A:Hem150

3.11

interactive model:

Iron binding site 2 out of 4 in 3nmk

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Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 3nmk. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphereResidues shown as a stick model or VDW spheres: B: Met7, B: His102, B: Hem150,

conact list:

Atom

Atom

Distance (A)

Fe

CB B:Met7

4.24

Fe

CE B:Met7

3.35

Fe

CG B:Met7

3.52

Fe

SD B:Met7

2.29

Fe

NE2 B:His102

1.94

Fe

ND1 B:His102

3.98

Fe

CD2 B:His102

3.02

Fe

CE1 B:His102

2.83

Fe

CG B:His102

4.10

Fe

C2D B:Hem150

4.33

Fe

NC B:Hem150

2.03

Fe

CHB B:Hem150

3.43

Fe

CHC B:Hem150

3.46

Fe

C3D B:Hem150

4.33

Fe

NA B:Hem150

2.04

Fe

CHA B:Hem150

3.44

Fe

C2A B:Hem150

4.29

Fe

C1D B:Hem150

3.08

Fe

C4A B:Hem150

3.06

Fe

C4B B:Hem150

3.10

Fe

C3A B:Hem150

4.29

Fe

C4C B:Hem150

3.05

Fe

C2B B:Hem150

4.31

Fe

C1C B:Hem150

3.06

Fe

C2C B:Hem150

4.27

Fe

ND B:Hem150

2.08

Fe

CHD B:Hem150

3.42

Fe

C1B B:Hem150

3.08

Fe

NB B:Hem150

2.08

Fe

FE B:Hem150

0.00

Fe

C3C B:Hem150

4.27

Fe

C3B B:Hem150

4.32

Fe

C4D B:Hem150

3.09

Fe

C1A B:Hem150

3.07

interactive model:

Iron binding site 3 out of 4 in 3nmk

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Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 3nmk. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphereResidues shown as a stick model or VDW spheres: C: Met7, C: His102, C: Hem150,

conact list:

Atom

Atom

Distance (A)

Fe

CB C:Met7

4.23

Fe

CE C:Met7

3.29

Fe

CG C:Met7

3.50

Fe

SD C:Met7

2.28

Fe

NE2 C:His102

1.95

Fe

ND1 C:His102

3.95

Fe

CD2 C:His102

3.03

Fe

CE1 C:His102

2.81

Fe

CG C:His102

4.09

Fe

C2D C:Hem150

4.33

Fe

NC C:Hem150

2.02

Fe

CHB C:Hem150

3.47

Fe

CHC C:Hem150

3.41

Fe

C3D C:Hem150

4.33

Fe

NA C:Hem150

2.06

Fe

CHA C:Hem150

3.43

Fe

C2A C:Hem150

4.31

Fe

C1D C:Hem150

3.09

Fe

C4A C:Hem150

3.10

Fe

C4B C:Hem150

3.07

Fe

C3A C:Hem150

4.31

Fe

C4C C:Hem150

3.05

Fe

C2B C:Hem150

4.31

Fe

C1C C:Hem150

3.04

Fe

C2C C:Hem150

4.26

Fe

ND C:Hem150

2.08

Fe

CHD C:Hem150

3.43

Fe

C1B C:Hem150

3.09

Fe

NB C:Hem150

2.07

Fe

FE C:Hem150

0.00

Fe

C3C C:Hem150

4.26

Fe

C3B C:Hem150

4.29

Fe

C4D C:Hem150

3.09

Fe

C1A C:Hem150

3.08

interactive model:

Iron binding site 4 out of 4 in 3nmk

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Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 3nmk. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphereResidues shown as a stick model or VDW spheres: D: Met7, D: His102, D: Hem150,